Performance Evaluation of Unified Parallel C for Molecular Dynamics

TL;DR

This paper evaluates the performance of Unified Parallel C (UPC), a PGAS-based parallel programming model, in the context of molecular dynamics simulations, highlighting its locality-aware data handling capabilities.

Contribution

It provides a performance assessment of UPC for molecular dynamics, demonstrating its effectiveness in exploiting data locality in real-world applications.

Findings

UPC shows promising scalability for molecular dynamics

Data locality improves computational efficiency

Performance varies with problem size and system architecture

Abstract

Partitioned Global Address Space (PGAS) integrates the concepts of shared memory programming and the control of data distribution and locality provided by message passing into a single parallel programming model. The purpose of allying distributed data with shared memory is to cultivate a locality-aware shared memory paradigm. PGAS is comprised of a single shared address space, which is partitioned among threads. Each thread has a portion of the shared address space in local memory and therefore it can exploit data locality by mainly doing computation on local data. Unified Parallel C (UPC) is a parallel extension of ISO C and an implementation of the PGAS model. In this paper, we evaluate the performance of UPC based on a real-world scenario from Molecular Dynamics.